Mass transport phenomena at the solid-liquid nanoscale interface in biomedical application

Understanding heat and mass transfer phenomena at solid-liquid nanoscale interface plays a crucial role for introducing novel and more rationally designed theranostic particles, drug with tailored features and for gaining new insight on the biomolecules functioning. For instance, the water transport properties in the proximity of Amyloid beta peptides can influence the formation of amyloid plaques found in the brains of Alzheimer patients. In the present work, transport behavior of water molecules in nanoconfined conditions has been investigated. By means of equilibrium Molecular Dynamics (MD) simulations, characteristic length of water confinement has been evaluated in the proximity of several biomolecules such as proteins and amino acids. Moving from proteins to their building blocks (i.e. amino acids), a similarity in water behavior was initially expected; MD simulations results show, instead, a more complex picture revealing a difference between the potential of water nanoconfinement by either proteins or amino acids. Hence, the reduction of water mobility in the proximity of nanoscale interfaces does not rely only on the local physical and chemical properties of the biomolecules surface, but the effects of size and potentials overlap should be also taken into account.